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Dec 2011

Volume 40, Issue 4, Articles (04xxxx)

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Retention Indices for Frequently Reported Compounds of Plant Essential Oils

V. I. Babushok, P. J. Linstrom, and I. G. Zenkevich

J. Phys. Chem. Ref. Data 40, 043101 (2011); http://dx.doi.org/10.1063/1.3653552 (47 pages) | Cited 3 times

Online Publication Date: 29 November 2011

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Gas chromatographic retention indices were evaluated for 505 frequently reported plant essential oil components using a large retention index database. Retention data are presented for three types of commonly used stationary phases: dimethyl silicone (nonpolar), dimethyl silicone with 5% phenyl groups (slightly polar), and polyethylene glycol (polar) stationary phases. The evaluations are based on the treatment of multiple measurements with the number of data records ranging from about 5 to 800 per compound. Data analysis was limited to temperature programmed conditions. The data reported include the average and median values of retention index with standard deviations and confidence intervals.
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32.70.Jz Line shapes, widths, and shifts
01.30.Kj Handbooks, dictionaries, tables, and data compilations
32.30.-r Atomic spectra
32.50.+d Fluorescence, phosphorescence (including quenching)

Recommended Liquid-Liquid Equilibrium Data. Hydrocarbons with Seawater Systems

Marian Góral, Paweł Gierycz, Paweł Oracz, and David G. Shaw

J. Phys. Chem. Ref. Data 40, 043102 (2011); http://dx.doi.org/10.1063/1.3647962 (15 pages)

Online Publication Date: 5 December 2011

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The solubilities of C5-C26 hydrocarbons in seawater, reviewed previously, were re-evaluated using a predictive model based on the Sechenov equation. It was found that, within the scope of investigated data, the Sechenov constant is proportional to a hydrocarbon-specific parameter representing the size of the cavity in water needed to accommodate the dissolved molecule of the hydrocarbon. The proportionality coefficient has one value for n-alkanes, cycloalkanes, and alkylbenzenes, whereas for higher aromatics (including those with fused rings), a second value of the coefficient is indicated. The proposed model provides a framework for comparison of the data for various systems and helps in the recognition of systematic error. Evaluation of experimental solubility data and analysis of error propagation is given.
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64.75.Bc Solubility
64.75.Cd Phase equilibria of fluid mixtures, including gases, hydrates, etc.
64.70.Ja Liquid-liquid transitions

New Equations for the Sublimation Pressure and Melting Pressure of H2O Ice Ih

Wolfgang Wagner, Thomas Riethmann, Rainer Feistel, and Allan H. Harvey

J. Phys. Chem. Ref. Data 40, 043103 (2011); http://dx.doi.org/10.1063/1.3657937 (11 pages) | Cited 6 times

Online Publication Date: 5 December 2011

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New reference equations, adopted by the International Association for the Properties of Water and Steam (IAPWS), are presented for the sublimation pressure and melting pressure of ice Ih as a function of temperature. These equations are based on input values derived from the phase-equilibrium condition between the IAPWS-95 scientific standard for thermodynamic properties of fluid H2O and the equation of state of H2O ice Ih adopted by IAPWS in 2006, making them thermodynamically consistent with the bulk-phase properties. Compared to the previous IAPWS formulations, which were empirical fits to experimental data, the new equations have significantly less uncertainty. The sublimation-pressure equation covers the temperature range from 50 K to the vapor–liquid–solid triple point at 273.16 K. The ice Ih melting-pressure equation describes the entire melting curve from 273.16 K to the ice Ih–ice III–liquid triple point at 251.165 K. For completeness, we also give the IAPWS melting-pressure equation for ice III, which is slightly adjusted to agree with the ice Ih melting-pressure equation at the corresponding triple point, and the unchanged IAPWS melting-pressure equations for ice V, ice VI, and ice VII.
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64.70.Hz Solid-vapor transitions
81.30.Dz Phase diagrams of other materials
64.30.Jk Equations of state of nonmetals
64.70.dj Melting of specific substances
64.60.Kw Multicritical points

IUPAC-NIST Solubility Data Series. 92. Metal Carbonates. Part 1. Solubility and Related Thermodynamic Quantities of Cadmium(II) Carbonate in Aqueous Systems

H. Gamsjäger, Editor, M. C. F. Magalhães, Editor, E. Königsberger, Editor, K. Sawada, Editor, B. R. Churagulov, Compiler, P. Schmidt, Compiler, and D. Zeng, Compiler

J. Phys. Chem. Ref. Data 40, 043104 (2011); http://dx.doi.org/10.1063/1.3645087 (26 pages)

Online Publication Date: 12 December 2011

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This paper, devoted to cadmium(II) carbonate, is the first in a series dedicated to the solubility of compounds relevant to mobility of metals in the environment. Here, we present compilations and critical evaluation of the experimental solubility data for cadmium(II) carbonate, otavite, in aqueous ternary and higher-order systems. The solubility of cadmium(II) carbonate depends on temperature, carbon dioxide partial pressure, pH, the presence of complexing ions, and ionic strength of the solution. Papers referring to solubility of cadmium(II) carbonate have been published since 1901; the thorough search of the literature in this field covered the period from 1901 through 2009. The compilation of the available experimental data is introduced with a critical evaluation. The evaluation of the experimental data considers the possible correlation between the data obtained under similar experimental conditions of temperature, carbon dioxide partial pressure, electrolyte, and ionic strength. Those experiments where the solid phase was well identified and the interactions between the electrolyte and the dissolved cadmium(II) ion were considered practically negligible were used to determine the thermodynamic properties of the solid cadmium(II) carbonate. Recommended values for the thermodynamic quantities are lg*Kps0∘ = 6.11 ± 0.10, ΔfG°(CdCO3, cr, 298.15 K) = −(674.3 ± 0.6) kJ mol−1, ΔfH°(CdCO3, cr, 298.15 K) = −(752.2 ± 0.8) kJ mol−1, S°(CdCO3, cr, 298.15 K) = (103.9 ± 0.2) J K−1 mol−1.
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64.75.Bc Solubility
82.60.Lf Thermodynamics of solutions

Equation of State for Solid Phase I of Carbon Dioxide Valid for Temperatures up to 800 K and Pressures up to 12 GPa

J. P. Martin Trusler

J. Phys. Chem. Ref. Data 40, 043105 (2011); http://dx.doi.org/10.1063/1.3664915 (19 pages) | Cited 5 times

Online Publication Date: 30 December 2011

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The available thermodynamic-property data for solid phase I of carbon dioxide (“dry ice”) are reviewed and used to determine the parameters of a new fundamental equation of state constructed in the form of a Helmholtz energy function with temperature and molar volume as the independent variables. The experimental data considered include the pressure, molar volume, and isobaric heat capacity along the sublimation curve, the melting-pressure curve, and molar volume in the compressed solid at temperatures from 295 to 764 K and pressures up to 12 GPa. The equation of state is based on the quasi-harmonic approximation, incorporating a Debye oscillator distribution for the vibrons, two discrete modes for the librons and a further three distinct modes for the internal vibrations of the CO2 molecule. A small anharmonic correction term is included, which is significant mainly in the region of the triple point. The estimated relative uncertainty of molar volume at specified temperature and pressure calculated from the equation of state is 0.02% on the sublimation curve and 1.5% in the compressed solid; for isobaric heat capacity on the sublimation curve, the uncertainty varies from 5.0% to 0.5% between 2 and 195 K. Auxiliary equations for the pressure and molar volume on the sublimation and melting curves are given. The equation of state is valid at temperatures from 0 to 800 K and at pressures from the solid–fluid phase boundary to 12 GPa.
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64.30.Jk Equations of state of nonmetals
64.70.dj Melting of specific substances
64.60.Kw Multicritical points
64.70.Hz Solid-vapor transitions
65.40.Ba Heat capacity
62.50.Ef Shock wave effects in solids and liquids

Thermodynamic Properties of Dimethyl Carbonate

Yong Zhou (周永), Jiangtao Wu (吴江涛), and Eric W. Lemmon

J. Phys. Chem. Ref. Data 40, 043106 (2011); http://dx.doi.org/10.1063/1.3664084 (11 pages)

Online Publication Date: 30 December 2011

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A thermodynamic property formulation for dimethyl carbonate has been developed with the use of available experimental thermodynamic property data. The equation of state was developed with multiproperty fitting methods involving pressure-density-temperature (pρT), heat capacity, vapor pressure, and saturated-liquid density data. The equation of state conforms to the Maxwell criterion for two-phase liquid-vapor equilibrium states, and is valid for temperatures from the triple-point temperature (277.06 ± 0.63) K to 600 K, for pressures up to 60 MPa, and for densities up to 12.12 mol dm−3. The extrapolation behavior of the equation of state at low and high temperatures and pressures is reasonable. The uncertainties (k = 2, indicating a 95% confidence level) of the equation of state in density are 0.05% for saturated-liquid states below 350 K, rising to 0.1% in the single phase between 278 K and 400 K at pressures up to 60 MPa. Due to the lack of reliable data outside this region, the estimated uncertainties increase to 0.5% to 1% in the vapor and critical regions. The uncertainties in vapor pressure are 0.6% from 310 K to 400 K, and increase to 1% at higher temperatures and to 2% at lower temperatures due to a lack of experimental data. The uncertainty in isobaric heat capacity and speed of sound in the liquid phase at saturation or atmospheric pressure is 0.5% from 280 K to 335 K. The uncertainties are higher for all properties in the critical region. Detailed comparisons between experimental and calculated data, and an analysis of the equation, have been performed.
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81.05.Lg Polymers and plastics; rubber; synthetic and natural fibers; organometallic and organic materials
64.30.Jk Equations of state of nonmetals
64.60.fh Studies of specific substances in the critical region
62.65.+k Acoustical properties of solids
65.40.Ba Heat capacity
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